[(1S,6S)-6-hydroxy-3-[2-[(1S,2S,6R)-2-hydroxy-6-methylcyclohexyl]-2-oxoethyl]-4,6-dimethyl-5-oxocyclohex-3-en-1-yl] (2R,3R,4S)-3-hydroxy-2,4-dimethylhexanoate

C25H40O7 — CID 66560297

IUPAC[(1S,6S)-6-hydroxy-3-[2-[(1S,2S,6R)-2-hydroxy-6-methylcyclohexyl]-2-oxoethyl]-4,6-dimethyl-5-oxocyclohex-3-en-1-yl] (2R,3R,4S)-3-hydroxy-2,4-dimethylhexanoate
SMILESCC[C@H](C)[C@@H](O)[C@@H](C)C(=O)O[C@H]1CC(CC(=O)[C@H]2[C@H](C)CCC[C@@H]2O)=C(C)C(=O)[C@@]1(C)O
InChIInChI=1S/C25H40O7/c1-7-13(2)22(28)16(5)24(30)32-20-12-17(15(4)23(29)25(20,6)31)11-19(27)21-14(3)9-8-10-18(21)26/h13-14,16,18,20-22,26,28,31H,7-12H2,1-6H3/t13-,14+,16+,18-,20-,21-,22+,25-/m0/s1
InChIKeyYRAPWMYACXYABW-ZEXAJZPYSA-N
MW452.59 g/mol
LogP2.74
Rot. Bonds8

About [(1S,6S)-6-hydroxy-3-[2-[(1S,2S,6R)-2-hydroxy-6-methylcyclohexyl]-2-oxoethyl]-4,6-dimethyl-5-oxocyclohex-3-en-1-yl] (2R,3R,4S)-3-hydroxy-2,4-dimethylhexanoate

[(1S,6S)-6-hydroxy-3-[2-[(1S,2S,6R)-2-hydroxy-6-methylcyclohexyl]-2-oxoethyl]-4,6-dimethyl-5-oxocyclohex-3-en-1-yl] (2R,3R,4S)-3-hydroxy-2,4-dimethylhexanoate (PubChem CID 66560297) has the molecular formula C25H40O7 and a molecular weight of 452.59 g/mol. Its IUPAC name is [(1S,6S)-6-hydroxy-3-[2-[(1S,2S,6R)-2-hydroxy-6-methylcyclohexyl]-2-oxoethyl]-4,6-dimethyl-5-oxocyclohex-3-en-1-yl] (2R,3R,4S)-3-hydroxy-2,4-dimethylhexanoate.

Molecular Properties

Compound Name[(1S,6S)-6-hydroxy-3-[2-[(1S,2S,6R)-2-hydroxy-6-methylcyclohexyl]-2-oxoethyl]-4,6-dimethyl-5-oxocyclohex-3-en-1-yl] (2R,3R,4S)-3-hydroxy-2,4-dimethylhexanoate
PubChem CID66560297
Molecular FormulaC25H40O7
Molecular Weight452.59 g/mol
Exact Mass452.28
IUPAC Name[(1S,6S)-6-hydroxy-3-[2-[(1S,2S,6R)-2-hydroxy-6-methylcyclohexyl]-2-oxoethyl]-4,6-dimethyl-5-oxocyclohex-3-en-1-yl] (2R,3R,4S)-3-hydroxy-2,4-dimethylhexanoate
SMILESCC[C@H](C)[C@@H](O)[C@@H](C)C(=O)O[C@H]1CC(CC(=O)[C@H]2[C@H](C)CCC[C@@H]2O)=C(C)C(=O)[C@@]1(C)O
InChIInChI=1S/C25H40O7/c1-7-13(2)22(28)16(5)24(30)32-20-12-17(15(4)23(29)25(20,6)31)11-19(27)21-14(3)9-8-10-18(21)26/h13-14,16,18,20-22,26,28,31H,7-12H2,1-6H3/t13-,14+,16+,18-,20-,21-,22+,25-/m0/s1
InChIKeyYRAPWMYACXYABW-ZEXAJZPYSA-N
XLogP2.74
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(1S,6S)-6-hydroxy-3-[2-[(1S,2S,6R)-2-hydroxy-6-methylcyclohexyl]-2-oxoethyl]-4,6-dimethyl-5-oxocyclohex-3-en-1-yl] (2R,3R,4S)-3-hydroxy-2,4-dimethylhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,6S)-6-hydroxy-3-[2-[(1S,2S,6R)-2-hydroxy-6-methylcyclohexyl]-2-oxoethyl]-4,6-dimethyl-5-oxocyclohex-3-en-1-yl] (2R,3R,4S)-3-hydroxy-2,4-dimethylhexanoate?
The IUPAC name of [(1S,6S)-6-hydroxy-3-[2-[(1S,2S,6R)-2-hydroxy-6-methylcyclohexyl]-2-oxoethyl]-4,6-dimethyl-5-oxocyclohex-3-en-1-yl] (2R,3R,4S)-3-hydroxy-2,4-dimethylhexanoate (CID 66560297) is [(1S,6S)-6-hydroxy-3-[2-[(1S,2S,6R)-2-hydroxy-6-methylcyclohexyl]-2-oxoethyl]-4,6-dimethyl-5-oxocyclohex-3-en-1-yl] (2R,3R,4S)-3-hydroxy-2,4-dimethylhexanoate.
What is the SMILES notation for [(1S,6S)-6-hydroxy-3-[2-[(1S,2S,6R)-2-hydroxy-6-methylcyclohexyl]-2-oxoethyl]-4,6-dimethyl-5-oxocyclohex-3-en-1-yl] (2R,3R,4S)-3-hydroxy-2,4-dimethylhexanoate?
The canonical SMILES for [(1S,6S)-6-hydroxy-3-[2-[(1S,2S,6R)-2-hydroxy-6-methylcyclohexyl]-2-oxoethyl]-4,6-dimethyl-5-oxocyclohex-3-en-1-yl] (2R,3R,4S)-3-hydroxy-2,4-dimethylhexanoate is CC[C@H](C)[C@@H](O)[C@@H](C)C(=O)O[C@H]1CC(CC(=O)[C@H]2[C@H](C)CCC[C@@H]2O)=C(C)C(=O)[C@@]1(C)O.
What is the InChIKey of [(1S,6S)-6-hydroxy-3-[2-[(1S,2S,6R)-2-hydroxy-6-methylcyclohexyl]-2-oxoethyl]-4,6-dimethyl-5-oxocyclohex-3-en-1-yl] (2R,3R,4S)-3-hydroxy-2,4-dimethylhexanoate?
The InChIKey is YRAPWMYACXYABW-ZEXAJZPYSA-N. The full InChI is InChI=1S/C25H40O7/c1-7-13(2)22(28)16(5)24(30)32-20-12-17(15(4)23(29)25(20,6)31)11-19(27)21-14(3)9-8-10-18(21)26/h13-14,16,18,20-22,26,28,31H,7-12H2,1-6H3/t13-,14+,16+,18-,20-,21-,22+,25-/m0/s1.
What are the key properties of [(1S,6S)-6-hydroxy-3-[2-[(1S,2S,6R)-2-hydroxy-6-methylcyclohexyl]-2-oxoethyl]-4,6-dimethyl-5-oxocyclohex-3-en-1-yl] (2R,3R,4S)-3-hydroxy-2,4-dimethylhexanoate?
[(1S,6S)-6-hydroxy-3-[2-[(1S,2S,6R)-2-hydroxy-6-methylcyclohexyl]-2-oxoethyl]-4,6-dimethyl-5-oxocyclohex-3-en-1-yl] (2R,3R,4S)-3-hydroxy-2,4-dimethylhexanoate has a molecular weight of 452.59 g/mol, XLogP of 2.74, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S)-6-hydroxy-3-[2-[(1S,2S,6R)-2-hydroxy-6-methylcyclohexyl]-2-oxoethyl]-4,6-dimethyl-5-oxocyclohex-3-en-1-yl] (2R,3R,4S)-3-hydroxy-2,4-dimethylhexanoate is sourced from PubChem (CID 66560297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).